3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 409632
• 分子式: C28H46FN5O2
• 平均质量: 503.6955432
• 单一同位素质量: 503.36355396
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCN2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NCCN1CCOCC1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C28H46FN5O2/c1-23(2)21-32-11-9-26(33-13-15-34(16-14-33)27-6-4-3-5-25(27)29)24(22-32)7-8-28(35)30-10-12-31-17-19-36-20-18-31/h3-6,23-24,26H,7-22H2,1-2H3,(H,30,35)/t24-,26+/m0/s1
• InChIKey: OFVGDHOGKXVEAZ-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-isobutyl-3-piperidinyl}-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.046537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.650285
• LogD (pH = 7.4): 0.09082014
• Log P: 2.6073172
• 摩尔折射率: 145.0447 cm^3
• 极化性: 55.931126 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.23
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 9